66294 - Thermodynamics and Molecular Modelling

Learning outcomes

- fundaments of statistical thermodynamics and its applications to classical thermodynamics and spectroscopy
- molecular reaction dynamics and its applications to classical thermodynamics and spectroscopy
- fundaments of computational chemistry and its applications to classical thermodynamics and spectroscopy

Course contents

Prerequisites: a good knowledge of fundamental principles of mathematics, physics, quantum mechanics, thermodynamics, kinetics and molecular spectroscopy is required.

Program: The main themes treated in this course are statistical thermodynamics and computational chemistry. The first theme will allow the student to connect the microscopic worl of quantum mechanics to the macroscopic world of thermodynamics and kinetics. The second theme will allow the student to learn how to quantum-chemically compute the microscopic and macroscopic properties studied in the first part of the course.

Contents of the theory part (4 CFU).

1) Statistical Themodynamics: fundamentals
- probability and statistics
- statistical ensembles and types of statistics

2) Equilibrium Statistical Themodynamics
- Statistical Themodynamics of ideal gas mixture
- thermodynamic properties

3) Non-Equilibrium Statistical Themodynamics
- chemical reaction kinetics
- chemical reaction dynamics

4) Thermodynamics and Spectroscopy: the computational approach
- computation: basic concepts
- computation: applications

Contents of the the exercise section (1 CFU).

5) Numerical exercises:

- probability and statistics
- calculation of partition functions (translational, rotational, vibrational, ...) and of the related properties
- calculation of thermodynamic and kinetic parameters

Contents of the computational lab part (1 CFU).

6) Computational lab practicals:

- quantum-chemical calculation of the spectroscopic properties required for evaluating the various types of partition function

- quantum-chemical calculation of thermodynamic properties

- quantum-chemical calculation of spectroscopic properties

 

Readings/Bibliography

Lecture notes and projected slides play a fundamental role. These are available on the institutional-online repository for didactic material (Virtuale) together with the guided resolution of exercises and written exams of previous academic years.

For further information, the followings text books are recommended:

1) P. Atkins - J. De Paula, Chimica Fisica, Zanichelli (IV edizione italiana)

2) D. A. McQuarrie - J. D. Simon, Chimica Fisica: un approccio molecolare, Zanichelli

3) D. A. McQuarrie, Statistical Mechanics, University Science Books (2000)

4) C. J. Cramer. Essentials of Computational Chemistry. Theories and Models. Wiley - 2nd edition

5) F. Jensen. Introduction to Computational Chemistry. Wiley - 2nd edition

Teaching methods

The course consists of three parts. The first part is a theory part and involves oral lectures supported by video-projection (4 CFU). The second part involves numerical exercises (carried out on the blackboard) aimed at applying the knowledge acquired in the theory part (1 CFU). Finally, the third part involved computational practicals aimed at applying the knowledge acquired in the first part (1 CFU). In detail, three exercitations will be carried out requiring four afternoons, with the required tutorial sessions (for the correct and effective use of the software employed) also being provided.

As concerns the teaching methods of this course unit, all students must attend Module 1, 2 [https://www.unibo.it/en/services-and-opportunities/health-and-assistance/health-and-safety/online-course-on-health-and-safety-in-study-and-internship-areas] on Health and Safety, online.

Assessment methods

Learning assessment is evaluated by means of the final (written) examination and reports on lab laboratory-practical reports (these should be submitted within the deadline fized at the beginning of the course). The written exam aims at verifying the student's knowledge and skills. The duration of this examination is 120 minutes and is organized as follows:

- Solution of about 12 short numerical exercises (similar to those solved during the course). One point for each correct exercize.

- Answer to about 16 questions concerning the theoretical part. One point for each correct answer.

During the written examination the use of the pocket calculator. Fundamental constants and conversion factors are provided.

The final mark is given by: 2/3 grade of the written exam and 1/3 grade of laboratory reports.

 

Students with learning disorders and\or temporary or permanent disabilities:

Please, contact the office responsible (https://site.unibo.it/studenti-con-disabilita-e-dsa/en/for-students) as soon as possible so that they can propose acceptable adjustments. The request for adaptation must be submitted in advance (15 days before the exam date) to the lecturer, who will assess the appropriateness of the adjustments, taking into account the teaching objectives.

 

Teaching tools

1) Blackboard (lectures and exercises) and video-projector. Lecture notes and slides are provided.

2) computational lab praticals. Handouts and tutorials are provided.

3) Guided resolution of exercises and written exams.

Office hours

See the website of Cristina Puzzarini